Update: 28 September, 2023
A key step in metabolomics research is the identification of metabolites. Searching accurate-mass LC/MS data against metabolite databases is a powerful technique for identifying metabolites. Due to the presence of isobaric masses such as compound isomers and diastereomers, database searching by mass alone is generally insufficient for positive identification. Public databases do not contain retention time information and thus there is no way to resolve the issue of isobaric masses. However, with Agilent Technologies’ METLIN Personal metabolite database, empirically derived, method-specific retention times (RTs) can be added to compounds in the database, creating an accurate-mass retention time (AMRT) database. Retention times then provide a second match criterion orthogonal to, and independent of, compound mass. Searching an AMRT database provides a narrower, more focused list of possible metabolite identities. This technical note discusses the addition of retention times to the METLIN Personal metabolite database and provides a faster batch approach for creating an AMRT database.
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MD5 Checksum: 37D6526B10272B944B59BCE5CF7F2D12
Publication date: 05 July, 2012
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